N-(3,4-dichlorophenyl)-2-[[5-(1-ethyl-2-oxo-3-pyridinyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C18H17Cl2N5O2S — CID 30859789

IUPACN-(3,4-dichlorophenyl)-2-[[5-(1-ethyl-2-oxo-3-pyridinyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1cccc(-c2nnc(SCC(=O)Nc3ccc(Cl)c(Cl)c3)n2C)c1=O
InChIInChI=1S/C18H17Cl2N5O2S/c1-3-25-8-4-5-12(17(25)27)16-22-23-18(24(16)2)28-10-15(26)21-11-6-7-13(19)14(20)9-11/h4-9H,3,10H2,1-2H3,(H,21,26)
InChIKeyUKOOAHAXVMJJAJ-UHFFFAOYSA-N
MW438.34 g/mol
LogP3.70
Rot. Bonds6

About N-(3,4-dichlorophenyl)-2-[[5-(1-ethyl-2-oxo-3-pyridinyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(3,4-dichlorophenyl)-2-[[5-(1-ethyl-2-oxo-3-pyridinyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 30859789) has the molecular formula C18H17Cl2N5O2S and a molecular weight of 438.34 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-2-[[5-(1-ethyl-2-oxo-3-pyridinyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-2-[[5-(1-ethyl-2-oxo-3-pyridinyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID30859789
Molecular FormulaC18H17Cl2N5O2S
Molecular Weight438.34 g/mol
Exact Mass437.05
IUPAC NameN-(3,4-dichlorophenyl)-2-[[5-(1-ethyl-2-oxo-3-pyridinyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1cccc(-c2nnc(SCC(=O)Nc3ccc(Cl)c(Cl)c3)n2C)c1=O
InChIInChI=1S/C18H17Cl2N5O2S/c1-3-25-8-4-5-12(17(25)27)16-22-23-18(24(16)2)28-10-15(26)21-11-6-7-13(19)14(20)9-11/h4-9H,3,10H2,1-2H3,(H,21,26)
InChIKeyUKOOAHAXVMJJAJ-UHFFFAOYSA-N
XLogP3.70
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.34
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(5-chloro-2-methoxyphenyl)-2-[[5-(1-ethyl-2-oxo-3-pyridinyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 30859794
N-(3,4-dichlorophenyl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 15944419
N-(1,3-benzothiazol-2-yl)-2-[[5-(1-ethyl-2-oxo-3-pyridinyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 30859738
N-(3,4-dimethoxyphenyl)-2-[[4-methyl-5-(1-methyl-2-oxo-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 30859641
2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 1307779
N-(3-chloro-4-methoxyphenyl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 9422064
2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide
CID 3911604
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-methyl-5-(1-methyl-2-oxo-3-pyridinyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 30859644
N-(3,4-dichlorophenyl)-2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 6501061
2-[[5-(3,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 19729118
N-(2-methyl-1,3-dioxoisoindol-5-yl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 32799074
N-(4-bromo-3-chlorophenyl)-2-[[5-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126369170

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-2-[[5-(1-ethyl-2-oxo-3-pyridinyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3,4-dichlorophenyl)-2-[[5-(1-ethyl-2-oxo-3-pyridinyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 30859789) is N-(3,4-dichlorophenyl)-2-[[5-(1-ethyl-2-oxo-3-pyridinyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3,4-dichlorophenyl)-2-[[5-(1-ethyl-2-oxo-3-pyridinyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3,4-dichlorophenyl)-2-[[5-(1-ethyl-2-oxo-3-pyridinyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCn1cccc(-c2nnc(SCC(=O)Nc3ccc(Cl)c(Cl)c3)n2C)c1=O.
What is the InChIKey of N-(3,4-dichlorophenyl)-2-[[5-(1-ethyl-2-oxo-3-pyridinyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is UKOOAHAXVMJJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N5O2S/c1-3-25-8-4-5-12(17(25)27)16-22-23-18(24(16)2)28-10-15(26)21-11-6-7-13(19)14(20)9-11/h4-9H,3,10H2,1-2H3,(H,21,26).
What are the key properties of N-(3,4-dichlorophenyl)-2-[[5-(1-ethyl-2-oxo-3-pyridinyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3,4-dichlorophenyl)-2-[[5-(1-ethyl-2-oxo-3-pyridinyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 438.34 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-2-[[5-(1-ethyl-2-oxo-3-pyridinyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 30859789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).